ethyl 4-(2-methylpropyl)-2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]thiophene-3-carboxylate

C21H21N3O7S — CID 42969445

IUPACethyl 4-(2-methylpropyl)-2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C21H21N3O7S/c1-4-31-21(28)16-12(8-11(2)3)10-32-18(16)22-15(25)9-23-19(26)13-6-5-7-14(24(29)30)17(13)20(23)27/h5-7,10-11H,4,8-9H2,1-3H3,(H,22,25)
InChIKeyAIMSMPVMAUCIAC-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.27
Rot. Bonds8

About ethyl 4-(2-methylpropyl)-2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]thiophene-3-carboxylate

ethyl 4-(2-methylpropyl)-2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 42969445) has the molecular formula C21H21N3O7S and a molecular weight of 459.48 g/mol. Its IUPAC name is ethyl 4-(2-methylpropyl)-2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methylpropyl)-2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID42969445
Molecular FormulaC21H21N3O7S
Molecular Weight459.48 g/mol
Exact Mass459.11
IUPAC Nameethyl 4-(2-methylpropyl)-2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C21H21N3O7S/c1-4-31-21(28)16-12(8-11(2)3)10-32-18(16)22-15(25)9-23-19(26)13-6-5-7-14(24(29)30)17(13)20(23)27/h5-7,10-11H,4,8-9H2,1-3H3,(H,22,25)
InChIKeyAIMSMPVMAUCIAC-UHFFFAOYSA-N
XLogP3.27
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-bromophenyl)-2-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-3-carboxylate
CID 19184168
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CID 7903395
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CID 55942796
N-carbamoyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704913
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
ethyl 4-(2-methylpropyl)-2-[[2-(3-nitro-4-phenylsulfanylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 3976388
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CID 7233418
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 2666576
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2273870
ethyl 2-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 16958673
ethyl 2-[[(2S)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]amino]thiophene-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylpropyl)-2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(2-methylpropyl)-2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]thiophene-3-carboxylate (CID 42969445) is ethyl 4-(2-methylpropyl)-2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-methylpropyl)-2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(2-methylpropyl)-2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(CC(C)C)csc1NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of ethyl 4-(2-methylpropyl)-2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is AIMSMPVMAUCIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7S/c1-4-31-21(28)16-12(8-11(2)3)10-32-18(16)22-15(25)9-23-19(26)13-6-5-7-14(24(29)30)17(13)20(23)27/h5-7,10-11H,4,8-9H2,1-3H3,(H,22,25).
What are the key properties of ethyl 4-(2-methylpropyl)-2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-(2-methylpropyl)-2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 459.48 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylpropyl)-2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 42969445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).